[
  {
    "molid": "mol14274",
    "smiles": "CN(C)c1ncc([N+](=O)[O-])s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc([N+](=O)[O-])s1",
        "std_free_energy": -7.299406051635742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc([N+](=O)[O-])s1",
        "std_free_energy": 7.576468467712402,
        "relative_population": 0.5008282653861847
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cc([N+](=O)[O-])s1",
        "std_free_energy": 7.579781532287598,
        "relative_population": 0.49917173461381514
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.47999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.479999989271164,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]